(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate

C28H21Br2N2O6+ — CID 87659372

IUPAC(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate
SMILESCCC(C(=O)OC1CC(=O)NC1=O)[n+]1c2ccccc2c(C(=O)Oc2c(Br)cccc2Br)c2ccccc21
InChIInChI=1S/C28H20Br2N2O6/c1-2-19(27(35)37-22-14-23(33)31-26(22)34)32-20-12-5-3-8-15(20)24(16-9-4-6-13-21(16)32)28(36)38-25-17(29)10-7-11-18(25)30/h3-13,19,22H,2,14H2,1H3/p+1
InChIKeyDIMQJUPTPURIOW-UHFFFAOYSA-O
MW641.29 g/mol
LogP4.93
Rot. Bonds6

About (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate

(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate (PubChem CID 87659372) has the molecular formula C28H21Br2N2O6+ and a molecular weight of 641.29 g/mol. Its IUPAC name is (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate
PubChem CID87659372
Molecular FormulaC28H21Br2N2O6+
Molecular Weight641.29 g/mol
Exact Mass638.98
IUPAC Name(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate
SMILESCCC(C(=O)OC1CC(=O)NC1=O)[n+]1c2ccccc2c(C(=O)Oc2c(Br)cccc2Br)c2ccccc21
InChIInChI=1S/C28H20Br2N2O6/c1-2-19(27(35)37-22-14-23(33)31-26(22)34)32-20-12-5-3-8-15(20)24(16-9-4-6-13-21(16)32)28(36)38-25-17(29)10-7-11-18(25)30/h3-13,19,22H,2,14H2,1H3/p+1
InChIKeyDIMQJUPTPURIOW-UHFFFAOYSA-O
XLogP4.93
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate?
The IUPAC name of (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate (CID 87659372) is (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate.
What is the SMILES notation for (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate?
The canonical SMILES for (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate is CCC(C(=O)OC1CC(=O)NC1=O)[n+]1c2ccccc2c(C(=O)Oc2c(Br)cccc2Br)c2ccccc21.
What is the InChIKey of (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate?
The InChIKey is DIMQJUPTPURIOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20Br2N2O6/c1-2-19(27(35)37-22-14-23(33)31-26(22)34)32-20-12-5-3-8-15(20)24(16-9-4-6-13-21(16)32)28(36)38-25-17(29)10-7-11-18(25)30/h3-13,19,22H,2,14H2,1H3/p+1.
What are the key properties of (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate?
(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate has a molecular weight of 641.29 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate is sourced from PubChem (CID 87659372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).